1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea

C21H29N3O2 — CID 67489628

IUPAC1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea
SMILESNC(=O)N(C1CCCCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H29N3O2/c22-21(26)24(18-9-5-2-6-10-18)19-13-15-23(16-14-19)20(25)12-11-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,18-19H,2,5-6,9-10,13-16H2,(H2,22,26)/b12-11+
InChIKeyPBUSOQZEUDITPS-VAWYXSNFSA-N
MW355.48 g/mol
LogP3.40
Rot. Bonds4

About 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea

1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea (PubChem CID 67489628) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea
PubChem CID67489628
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea
SMILESNC(=O)N(C1CCCCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H29N3O2/c22-21(26)24(18-9-5-2-6-10-18)19-13-15-23(16-14-19)20(25)12-11-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,18-19H,2,5-6,9-10,13-16H2,(H2,22,26)/b12-11+
InChIKeyPBUSOQZEUDITPS-VAWYXSNFSA-N
XLogP3.40
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
N-cyclopropyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26693864
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea?
The IUPAC name of 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea (CID 67489628) is 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea is NC(=O)N(C1CCCCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea?
The InChIKey is PBUSOQZEUDITPS-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H29N3O2/c22-21(26)24(18-9-5-2-6-10-18)19-13-15-23(16-14-19)20(25)12-11-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,18-19H,2,5-6,9-10,13-16H2,(H2,22,26)/b12-11+.
What are the key properties of 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea?
1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea has a molecular weight of 355.48 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]urea is sourced from PubChem (CID 67489628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).